MMsINC Database Search


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MMsINC code: MMs01701646

Type: Neutral
Formula: C₁₉H₂₁N₃OS

SMILES:

s1c2CCCCCc2c2c1ncnc2Nc1ccc(OCC)cc1

InChI:

InChI=1/C19H21N3OS/c1-2-23-14-10-8-13(9-11-14)22-18-17-15-6-4-3-5-7-16(15)24-19(17)21-12-20-18/h8-12H,2-7H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.589 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -6.46587	SlogP: 5.10244	Reactive groups: 0

Topological Properties
Globularity: 0.0288579	Sterimol/B1: 2.96052	Sterimol/B2: 3.23739	Sterimol/B3: 3.58224
Sterimol/B4: 6.30706	Sterimol/L: 18.0092

Surface and Volume Properties
Accessible surface: 583.49	Positive charged surface: 391.324	Negative charged surface: 187.421	Volume: 323.25
Hydrophobic surface: 485.628	Hydrophilic surface: 97.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.